GENERAL INFO
| Title: | /full_M11_MWB60-6-31+Gd_SMD-DMSO input_rot1_popmk |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471842 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C32H52Cl2N2O9Pt |
| Calculation type: | Single point Structure |
| Method(s): | UM11 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiMethylSulfoxide |
| Eps= 46.826000 | |
| Eps(inf)= 2.185371 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3075.93902827 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3075.9390283 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000ESP charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.8373 | 5.9708 | -1.2614 | 17.9092 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -416.5202 | -289.1996 | -339.2675 | 107.2755 | 40.8806 | -15.3391 |
Report data
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